(2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one

C12H23N3OS — CID 169318571

IUPAC(2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(CC1)NCCS2
InChIInChI=1S/C12H23N3OS/c1-9(2)10(13)11(16)15-6-3-12(4-7-15)14-5-8-17-12/h9-10,14H,3-8,13H2,1-2H3/t10-/m0/s1
InChIKeyMTPHQYPIPCVBHR-JTQLQIEISA-N
MW257.40 g/mol
LogP0.62
Rot. Bonds2

About (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one

(2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one (PubChem CID 169318571) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one
PubChem CID169318571
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name(2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(CC1)NCCS2
InChIInChI=1S/C12H23N3OS/c1-9(2)10(13)11(16)15-6-3-12(4-7-15)14-5-8-17-12/h9-10,14H,3-8,13H2,1-2H3/t10-/m0/s1
InChIKeyMTPHQYPIPCVBHR-JTQLQIEISA-N
XLogP0.62
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one (CID 169318571) is (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one is CC(C)[C@H](N)C(=O)N1CCC2(CC1)NCCS2.
What is the InChIKey of (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one?
The InChIKey is MTPHQYPIPCVBHR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3OS/c1-9(2)10(13)11(16)15-6-3-12(4-7-15)14-5-8-17-12/h9-10,14H,3-8,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one?
(2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one has a molecular weight of 257.40 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-8-yl)butan-1-one is sourced from PubChem (CID 169318571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).